1,3,5-三嗪-2,4,6-三甲酸三乙酯 | 898-22-6

• 物质功能分类: 有机原料 - 杂环化合物
• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 中文名称: 1,3,5-三嗪-2,4,6-三甲酸三乙酯
• 中文别名: 1,3,5三乙酯三嗪-2,4,6-三羧酸
• 英文名称: triethyl 1,3,5-triazine-2,4,6-tricarboxylate
• 英文别名: 2,4,6-tris(ethoxycarbonyl)-1,3,5-triazine；2,4,6-triethoxycarbonyl-1,3,5-triazine
• CAS: 898-22-6
• 化学式: C₁₂H₁₅N₃O₆
• mdl: MFCD01419268
• 分子量: 297.268
• InChiKey: LKNPNZKIOSOWES-UHFFFAOYSA-N

物化性质

• 熔点：
  170-174 °C(lit.)
• 沸点：
  451.1±28.0 °C(Predicted)
• 密度：
  1.279±0.06 g/cm3(Predicted)
• 稳定性/保质期：
  在常温常压下保持稳定

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  21
• 可旋转键数：
  9
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  118
• 氢给体数：
  0
• 氢受体数：
  9

安全信息

• 安全说明：
  S22,S24/25
• 海关编码：
  2933699090
• WGK Germany：
  3
• 危险性防范说明：
  P261,P264,P271,P280,P302+P352,P304+P340,P305+P351+P338,P312,P332+P313,P337+P313,P362,P403+P233,P405,P501
• 危险性描述：
  H315,H319,H335
• 储存条件：
  常温、避光、存放在通风干燥处。

SDS

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Section 1. IDENTIFICATION OF THE SUBSTANCE/MIXTURE
Product name : Triethyl 1,3,5-triazine-2,4,6-tricarboxylate

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Section 2. HAZARDS IDENTIFICATION
Classification of the substance or mixture
Not a dangerous substance according to GHS.
This substance is not classified as dangerous according to Directive 67/548/EEC.
Label elements
The product does not need to be labelled in accordance with EC directives or respective national laws.
Other hazards - none

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Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
Formula : C12H15N3O6
Molecular Weight : 297,26 g/mol
CAS-No. EC-No. Index-No. Classification Concentration
Triethyl-1,3,5-triazine-2,4,6-tricarboxylate
898-22-6 - - - -

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Section 4. FIRST AID MEASURES
If inhaled
If breathed in, move person into fresh air. If not breathing give artificial respiration
In case of skin contact
Wash off with soap and plenty of water.
In case of eye contact
Flush eyes with water as a precaution.
If swallowed
Never give anything by mouth to an unconscious person. Rinse mouth with water.

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Section 5. FIRE-FIGHTING MEASURES
Suitable extinguishing media
Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.
Special protective equipment for fire-fighters
Wear self contained breathing apparatus for fire fighting if necessary.

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Section 6. ACCIDENTAL RELEASE MEASURES
Personal precautions
Avoid dust formation.
Environmental precautions
Do not let product enter drains.
Methods and materials for containment and cleaning up
Sweep up and shovel. Keep in suitable, closed containers for disposal.

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Section 7. HANDLING AND STORAGE
Precautions for safe handling
Provide appropriate exhaust ventilation at places where dust is formed. Normal measures for preventive fire
protection.
Conditions for safe storage
Store in cool place. Keep container tightly closed in a dry and well-ventilated place.

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Section 8. EXPOSURE CONTROLS/PERSONAL PROTECTION
Personal protective equipment
Respiratory protection
Respiratory protection is not required. Where protection from nuisance levels of dusts are desired, use
type N95 (US) or type P1 (EN 143) dust masks. Use respirators and components tested and approved
under appropriate government standards such as NIOSH (US) or CEN (EU).
Hand protection
For prolonged or repeated contact use protective gloves.
Eye protection
Safety glasses
Hygiene measures
General industrial hygiene practice.

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Section 9. PHYSICAL AND CHEMICAL PROPERTIES
Appearance
Form solid
Safety data
pH no data available
Melting point 170 - 174 °C - lit.
Boiling point no data available
Flash point no data available
Ignition temperature no data available
Lower explosion limit no data available
Upper explosion limit no data available
Water solubility no data available

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Section 10. STABILITY AND REACTIVITY
Chemical stability
Stable under recommended storage conditions.
Conditions to avoid
no data available
Materials to avoid
Strong oxidizing agents
Hazardous decomposition products
Hazardous decomposition products formed under fire conditions. - Carbon oxides, nitrogen oxides (NOx)

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Section 11. TOXICOLOGICAL INFORMATION
Acute toxicity
no data available
Skin corrosion/irritation
no data available
Serious eye damage/eye irritation
no data available
Respiratory or skin sensitization
no data available
Germ cell mutagenicity
no data available
Carcinogenicity
IARC: No component of this product present at levels greater than or equal to 0.1% is identified as
probable, possible or confirmed human carcinogen by IARC.
Reproductive toxicity
no data available
Specific target organ toxicity - single exposure
no data available
Specific target organ toxicity - repeated exposure
no data available
Aspiration hazard
no data available
Potential health effects
Inhalation May be harmful if inhaled. May cause respiratory tract irritation.
Ingestion May be harmful if swallowed.
Skin May be harmful if absorbed through skin. May cause skin irritation.
Eyes
May cause eye irritation.
Signs and Symptoms of Exposure
To the best of our knowledge, the chemical, physical, and toxicological properties have not been thoroughly
investigated.
Additional Information
RTECS: no data available

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Section 12. ECOLOGICAL INFORMATION
Toxicity
no data available
Persistence and degradability
no data available
Bioaccumulative potential
no data available
Mobility in soil
no data available
PBT and vPvB assessment
no data available
Other adverse effects
no data available

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Section 13. DISPOSAL CONSIDERATIONS
Product
Observe all federal, state, and local environmental regulations.
Contaminated packaging
Dispose of as unused product.

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Section 14. TRANSPORT INFORMATION
ADR/RID
Not dangerous goods
IMDG
Not dangerous goods
IATA
Not dangerous goods

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SECTION 15 - REGULATORY INFORMATION
N/A

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  1,3,5-三嗪-2,4,6-三甲酸三乙酯 在 sodium borohydrid 、 无水氯化钙 作用下， 以 二氯甲烷 为溶剂， 生成 2,4,6-Tris(hydroxymethyl)1,3,5-triazine
  参考文献：
  名称：

  Compounds having a plurality of nitrogenous substitutents

  摘要：

  具有以下公式的新化合物： 其中所述组分变量在此处定义。这些化合物被构建为包括一个中心芳香、脂肪或杂环环系统。连接到中心环系统的是两个具有氮基团的线性基团，这些基团经过化学官能团衍生。环系统可以包括进一步的氮基团，可以作为环原子或连接到环上的侧链基团，这些基团也可以经过化学官能团衍生。化学官能团的总体赋予这些化合物某些构象和其他性质。根据本发明的某些实施例，利用化学官能团和氮基团的排列组合制备这类化合物的文库，以在文库中构建复杂性。

  公开号：

  US06329523B1
• 作为产物：
  描述：

  氰基甲酸乙酯 在 盐酸 作用下， 反应 72.0h， 以63.1%的产率得到1,3,5-三嗪-2,4,6-三甲酸三乙酯
  参考文献：
  名称：

  1-烷氧基取代的腈的前体化合物4-烷氧基-1,3-恶唑-5（2 H）-ones的合成

  摘要：

  通过两种不同的方法合成了类型4和7的4-烷氧基-1,3-恶唑-5（2 H）- ：4-（苯硫基）-1,3-恶唑-5（2 H）-的氧化一个图2a与米在醇的存在下氯过苯甲酸，得到相应的4-烷氧基衍生物4，据推测通过中间亚砜（的亲核取代反应路线2）。第二种方法是BF 3催化的6型亚氨基乙酸与酮的缩合反应（方案3）。由于竞争性地形成了1,3,5-三嗪三羧酸酯8，因此这种更直接的方法的收率不高。在155°下，1,3-恶唑-5（2 H）-一个7b进行了脱羧反应，形成了烷氧基-这是由三氟苯乙酮被困在1,3-偶极环加成，得到二氢恶唑取代的腈叶立德顺-和反式- 9（方案4）。在不存在偶极亲子的情况下，中间体腈基叶立德的1，5-偶极环化产生异吲哚衍生物10（方案4和5）。

  DOI：

  10.1002/hlca.19890720424
• 作为试剂：
  描述：

  异烟肼 在 1,3,5-三嗪-2,4,6-三甲酸三乙酯 作用下， 以 乙醇 为溶剂， 反应 2.0h， 以0.88 g的产率得到isonicotinoylhydrazide of monoethyloxalate imide
  参考文献：
  名称：

  sym-triazine derivatives. 6. Conversion of 2,4,6-triethoxycarbonyl-1,3,5-triazine with acylhydrazines into 3,5-diethoxycarbonyl-1,2,4-triazole

  摘要：

  DOI：

  10.1007/bf00506080

文献信息

• 4-乙胺(2-羧基)-9H-嘧啶并[4,5-b]吲哚及其 制备方法
  申请人：吉林大学

  公开号：CN107353288B

  公开（公告）日：2019-10-18

  本发明涉及有机合成技术领域，具体涉及一种4‑乙胺(2‑羧基)‑9H‑嘧啶并[4,5‑b]吲哚及其制备方法，本发明以4,6‑三乙氧羰基‑1,3,5‑三嗪与2‑氨基吲哚为原料，发生反电子环加成反应得到中间产物，再经过酯基水解选择性脱羧、酰胺缩合反应制得目标产物，工艺简单、目标产物收率高，适合工业化生产，本发明所制备的4‑乙胺(2‑羧基)‑9H‑嘧啶并[4,5‑b]吲哚在治疗心血管疾病、肾病及糖尿病具有潜在的应用。
• Nitrogenous macrocyclic compounds
  申请人：Isis Pharmaceuticals, Inc.

  公开号：US06107482A1

  公开（公告）日：2000-08-22

  Novel macrocyclic compounds are constructed to include large cyclic structures that are interrupted by at least one ring system. Each interrupting ring system includes two bridgehead atoms. Bridgehead atoms are bonded to one or more bridges that interconnect one or more ring systems thereby forming a large cyclic structure. Located in each bridge are two or more nitrogenous moieties that are derivatized with chemical functional groups. The ring systems can include further nitrogenous moieties, either as ring atoms or on pendant groups attached to the ring. These can also be derivatized with chemical functional groups. The totality of the chemical functional groups imparts certain conformational and other properties to the macrocyclic compounds. In accordance with certain embodiments of the invention, libraries of such macrocyclic compounds are prepared utilizing permutations and combinations of the chemical functional groups and the nitrogenous moieties to build complexity into the library.

  新型大环化合物被构建成包含至少一个环系统打断的大环结构。每个打断的环系统包括两个桥头原子。桥头原子与一个或多个桥连接，连接一个或多个环系统，从而形成一个大环结构。每个桥中都含有两个或更多的氮基团，这些氮基团经过化学官能团衍生。环系统可以包括进一步的氮基团，可以是环原子，也可以是连接到环上的侧链基团。这些也可以经过化学官能团衍生。化学官能团的总体赋予大环化合物特定的构象和其他性质。根据发明的某些实施例，利用化学官能团和氮基团的排列组合制备这种大环化合物的文库，以在文库中构建复杂性。
• Substituted heterocyclic compounds
  申请人：ISIS Pharmaceuticals, Inc.

  公开号：US06077954A1

  公开（公告）日：2000-06-20

  Novel compounds having the formula: ##STR1## wherein the constituent variables are defined herein. The compounds are constructed to include a central aromatic, aliphatic, or heterocyclic ring system. Attached to the central ring system are two linear groups having nitrogenous moieties that are derivatized with chemical functional groups. The ring system can include further nitrogenous moieties, either as ring atoms or on pendant groups attached to the ring, that may also be derivatized with chemical functional groups. The totality of the chemical functional groups imparts certain conformational and other properties to the these compounds. In accordance with certain embodiments of the invention, libraries of such compounds are prepared utilizing permutations and combinations of the chemical functional groups and the nitrogenous moieties to build complexity into the libraries.

  具有以下结构式的新化合物：##STR1## 其中所述变量在此处定义。这些化合物被构建为包括一个中心芳香、脂肪或杂环环系统。连接到中心环系统的是两个线性基团，其具有氮基团，这些氮基团经过化学官能团衍生。环系统可以包括进一步的氮基团，可以作为环原子或连接到环上的侧链基团，这些氮基团也可以经过化学官能团衍生。化学官能团的总体赋予这些化合物某些构象和其他性质。根据本发明的某些实施例，利用化学官能团和氮基团的排列组合制备这类化合物的文库，以在文库中构建复杂性。
• N-丁基-9H-嘧啶并[4,5-b]吲哚-2-甲酰胺的 制备方法
  申请人：吉林大学

  公开号：CN105037374B

  公开（公告）日：2017-04-12

  本发明涉及嘧啶并[4,5‑b]吲哚类化合物的制备方法，具体地说是N‑丁基‑9H‑嘧啶并[4,5‑b]吲哚‑2‑甲酰胺的制备方法。该化合物是以2,4,6‑三乙氧羰基‑1,3,5‑三嗪与2‑氨基吲哚发生反电子环加成反应得到中间产物，再经过酯基水解脱羧、酰胺缩合反应而得。该化合物对细胞增殖具有抑制作用，可用作多种不同适应症的药物。本发明工艺简单，且目标产物收率高。
• Regiospecific Syntheses of 3-Aza-α-carbolines via Inverse Electron-Demand Diels-Alder Reactions of 2-Aminoindoles with 1,3,5-Triazines
  作者：Qun Dang、Xu Bai、Guoxing Xu、Lianyou Zheng、Shixue Wang

  DOI：10.1055/s-0029-1218345

  日期：2009.12

  scope of 1,3,5-triazine inverse electron-demand Diels-Alder (IDA) reactions was expanded to include 2-aminoindoles as productive dienophiles leading to various 3-aza-α-carbolines in excellent yields. Furthermore, the two ester groups of the IDA product were differentiated via reduction of the C4-ester to its corresponding alcohol. This new IDA reaction could be potentially applied to the synthesis of

  1,3,5-三嗪逆电子需求 Diels-Alder (IDA) 反应的范围扩大到包括 2-氨基吲哚作为生产亲二烯体，从而以优异的产率获得各种 3-氮杂-α-咔啉。此外，IDA 产品的两个酯基团是通过将 C4-酯还原为其相应的醇来区分的。这种新的 IDA 反应可用于合成各种可能具有神经保护活性的 3-氮杂-mescengrincin 类似物。